ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4168326

Chemical ID:

4168326

Name [?]:

3-acetylsulfanyl-2-methyl-N-phenyl-propanamide

SMILES [?]:

CC(CSC(=O)C)C(=O)Nc1ccccc1

InChi [?]:

InChI=1/C12H15NO2S/c1-9(8-16-10(2)14)12(15)13-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,7,14,13,15,12,16,3,2,5,11,8,10,6,9,4/E:(4,5)(6,7)/rA:16cCCCSCOCCONCCCCCC/rB:s1;s2;s3;s4;d5;s5;s2;d8;s8;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅NO₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.05252
Area:	434.752
Solvation:	-2.81629
Coulombic:	-28.8876

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	237.319
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.83
LogP (Chemaxon):	2.25

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value